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Information card for entry 7122778
Preview
| Coordinates | 7122778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H36 I2 N4 O5 |
|---|---|
| Calculated formula | C31 H36 I2 N4 O5 |
| Title of publication | Aggregation-induced emission (AIE)-active molecules bearing singlet oxygen generation activities: the tunable singlet-triplet energy gap matters |
| Authors of publication | Zhang, Chengkai; Zhao, Yanqian; Li, Dandan; Liu, Jiejie; Han, Heguo; He, Daoyu; Tian, Xiaohe; Li, Shengli; Wu, Jieying; Tian, Yupeng |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 7.7972 ± 0.0009 Å |
| b | 13.3272 ± 0.0016 Å |
| c | 17.392 ± 0.002 Å |
| α | 107.811 ± 0.001° |
| β | 98.561 ± 0.001° |
| γ | 100.426 ± 0.002° |
| Cell volume | 1651.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122778.cif |
| 212899 | 2019-01-11 | cif/ Adding structures of 7122775, 7122776, 7122777, 7122778, 7122779 via cif-deposit CGI script. |
7122778.cif |
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Users of the data should acknowledge the original authors of the
structural data.